Utility functions/classes for the TheoCheM programs
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Sep 15, 2026 - Python
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quantumchemistry
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Sample inputs and notes for the quantum chemistry program Orca
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Jul 17, 2026
Energy unit converter for quantum chemistry. Just a toy written in Haskell.
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May 17, 2025 - Haskell
Perform Non-Covalent Interaction (NCI) analysis from VASP CHGCAR files.
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May 20, 2026 - Python
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